3LXV

Tyrosine 447 of Protocatechuate 3,4-Dioxygenase Controls Efficient Progress Through Catalysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-11
Detector	NOIR-1
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	128.110, 140.590, 167.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.990 - 1.900
R-factor	0.203
Rwork	0.201
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.480
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.010	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.082	0.434
Total number of observations		78298
Number of reflections	118774
<I/σ(I)>	9.2	2.5
Completeness [%]	99.9	99.9
Redundancy	7.11	6.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	1.5-1.8 M AS in 40-60 mM TRIS-HCl buffer, with varying protein:mother liquor ratios. 15-30 mg/mL protein conc, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K